[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C20H22FNO5S — CID 40855106

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H22FNO5S/c1-14(15-5-8-17(21)9-6-15)27-20(23)16-7-10-18(26-2)19(13-16)28(24,25)22-11-3-4-12-22/h5-10,13-14H,3-4,11-12H2,1-2H3/t14-/m1/s1
InChIKeyAFNXIIZHCBDYNR-CQSZACIVSA-N
MW407.46 g/mol
LogP3.54
Rot. Bonds6

About [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 40855106) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID40855106
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H22FNO5S/c1-14(15-5-8-17(21)9-6-15)27-20(23)16-7-10-18(26-2)19(13-16)28(24,25)22-11-3-4-12-22/h5-10,13-14H,3-4,11-12H2,1-2H3/t14-/m1/s1
InChIKeyAFNXIIZHCBDYNR-CQSZACIVSA-N
XLogP3.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
[(1R)-1-(4-fluorophenyl)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767542
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
[(1R)-1-phenylethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 8873587
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42898260
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26796023
N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 28557782

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 40855106) is [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)O[C@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is AFNXIIZHCBDYNR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-14(15-5-8-17(21)9-6-15)27-20(23)16-7-10-18(26-2)19(13-16)28(24,25)22-11-3-4-12-22/h5-10,13-14H,3-4,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 407.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 40855106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).